[gmx-users] about *.itp files

[Anton Feenstra]

parinald at unsl.edu.ar wrote:
> The cuestion is simple: 
>                        I try to simulate Cl- and  Na+  separatly in water, 
> my "clna.itp" is:
>  
>    [moleculetype]
>    ;Name       nrexcl
>    Protein        3
>    [atoms]
>      1    IP   1 Na+  Na+  1   22.9900     1.0000
>      2    IM   2 Cl-  Cl-  2   35.4500    -1.0000
>    [bonds]
>    [pairs]
>    [angles]
>    [dihedrals]
> 
> I don`t know how to use this!

Include it in a .top file, like this:

---example.top---
#include ff<some-ff>.itp

; your NaCl file:
#include nacl.itp

[system]
NaCl

[molecules]
nacl	10
--END---

I may have forgotten some (obligatory) parts, check the manual on 'Topologies'
and 'File Formats'. <some-ff> stands for e.g. gmx, G43a1, OPLS?? depending on
which forcefield you'd want to use.

-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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